ergo
densfromf_full.h
Go to the documentation of this file.
1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef DENSFROMFFULLHEADER
39 #define DENSFROMFFULLHEADER
40 
41 #include <vector>
42 #include "realtype.h"
43 
44 int get_F_orbs(int n,
45  const ergo_real* F,
46  const ergo_real* ovl,
47  ergo_real* cmo,
48  ergo_real* eigv);
49 
50 int get_dens_from_fock_full(int n,
51  int noOfOccupiedOrbs,
52  ergo_real* result_P,
53  const ergo_real* F,
54  const ergo_real* ovl,
55  ergo_real factor,
56  ergo_real electronicTemperature,
57  ergo_real & resultEntropyTerm,
58  ergo_real & resultHomoLumoGap,
59  int store_all_eigenvalues_to_file,
60  int number_of_occ_eigenvectors,
61  int number_of_unocc_eigenvectors,
62  std::vector<std::vector<ergo_real> > &eigVecOCC,
63  std::vector<std::vector<ergo_real> > &eigVecUNOCC,
64  std::vector<ergo_real> &eigValOCC,
65  std::vector<ergo_real> &eigValUNOCC );
66 
67 #endif
matrix_algebra.h
A few matrix algebra routines for dense matrices.
template_blas_sqrt
Treal template_blas_sqrt(Treal x)
get_dens_from_cmo_FermiDiracDistr
static void get_dens_from_cmo_FermiDiracDistr(int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens, ergo_real electronicTemperature, ergo_real &resultEntropyTerm)
Definition: densfromf_full.cc:135
realtype.h
Definition of the main floating-point datatype used; the ergo_real type.
memorymanag.h
Memory allocation/deallocation routines.
get_F_orbs
int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
Definition: densfromf_full.cc:63
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
LOG_CAT_WARNING
#define LOG_CAT_WARNING
Definition: output.h:48
ergo_real
double ergo_real
Definition: realtype.h:69
template_blas_exp
Treal template_blas_exp(Treal x)
ergo_malloc
void * ergo_malloc(size_t noOfBytes)
Definition: memorymanag.cc:49
x_times_ln_x
static ergo_real x_times_ln_x(ergo_real x)
Definition: densfromf_full.cc:127
get_dens_from_cmo_zeroT
static void get_dens_from_cmo_zeroT(int n, const ergo_real *cmo, const ergo_real *eigv, int noOfOccupiedOrbs, ergo_real *dens, ergo_real &resultHomoLumoGap)
Definition: densfromf_full.cc:97
mat_gblas.h
get_F_orbs
int get_F_orbs(int n, const ergo_real *F, const ergo_real *ovl, ergo_real *cmo, ergo_real *eigv)
get_f_orbs: use diagonalization to find the molecular orbitals corresponding to given Fock matrix f.
Definition: densfromf_full.cc:63
template_blas_fabs
Treal template_blas_fabs(Treal x)
multiply_matrices_general_T_1
void multiply_matrices_general_T_1(int An1, int An2, int Bn1, int Bn2, const ergo_real *A, const ergo_real *B, ergo_real *AB)
Definition: matrix_algebra.cc:113
LOG_AREA_DENSFROMF
#define LOG_AREA_DENSFROMF
Definition: output.h:61
mat::trace
Treal trace(const XYZ< Treal, MatrixGeneral< Treal, Tmatrix >, MatrixGeneral< Treal, Tmatrix > > &smm)
Definition: MatrixGeneral.h:904
get_dens_from_fock_full
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition: densfromf_full.cc:209
get_dens_from_fock_full
int get_dens_from_fock_full(int n, int noOfOccupiedOrbs, ergo_real *result_P, const ergo_real *F, const ergo_real *ovl, ergo_real factor, ergo_real electronicTemperature, ergo_real &resultEntropyTerm, ergo_real &resultHomoLumoGap, int store_all_eigenvalues_to_file, int number_of_occ_eigenvectors, int number_of_unocc_eigenvectors, std::vector< std::vector< ergo_real > > &eigVecOCC, std::vector< std::vector< ergo_real > > &eigVecUNOCC, std::vector< ergo_real > &eigValOCC, std::vector< ergo_real > &eigValUNOCC)
Definition: densfromf_full.cc:209
Util::TimeMeter::print
void print(int area, const char *routine)
Definition: utilities.h:111
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
template_blas_log
Treal template_blas_log(Treal x)
UNIT_one_eV
#define UNIT_one_eV
Definition: units.h:45
LOG_AREA_SCF
#define LOG_AREA_SCF
Definition: output.h:58
units.h
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
mat::sygv
static void sygv(const int *itype, const char *jobz, const char *uplo, const int *n, T *A, const int *lda, T *B, const int *ldb, T *w, T *work, const int *lwork, int *info)
Definition: mat_gblas.h:293
ergo_free
void ergo_free(void *p)
Definition: memorymanag.cc:68
matInclude.h
machine_epsilon.h
Functionality for determining an approximate value of the "machine epsilon" – the smallest number tha...
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
densfromf_full.h
Routine get_dens_from_fock_full() for getting density matrix from a given Fock matrix using diagonali...
Util::TimeMeter
Time-measuring class.
Definition: utilities.h:80
output.h
Functionality for writing output messages to a text file.